[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C51H66FN7O7 — CID 170079016

About [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170079016) has the molecular formula C51H66FN7O7 and a molecular weight of 908.13 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170079016
• Molecular Formula: C51H66FN7O7
• Molecular Weight: 908.13 g/mol
• Exact Mass: 907.50
• IUPAC Name: [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3[C@H](C)OC)n4CF)c2)C(=O)N2CCCCN2)C(C)C)C1
• InChI: InChI=1S/C51H66FN7O7/c1-10-44(61)57-24-20-38(29-57)49(63)56(8)46(32(2)3)48(62)55-42(50(64)59-23-12-11-22-54-59)26-35-15-13-16-36(25-35)37-18-19-43-40(27-37)41(28-51(6,7)30-66-34(5)60)47(58(43)31-52)39-17-14-21-53-45(39)33(4)65-9/h10,13-19,21,25,27,32-33,38,42,46,54H,1,11-12,20,22-24,26,28-31H2,2-9H3,(H,55,62)/t33-,38-,42-,46-/m0/s1
• InChIKey: XPMSXUNLPFKQDY-ZGNSEAIYSA-N
• XLogP: 6.81
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.13
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170079016) is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@@H](Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3[C@H](C)OC)n4CF)c2)C(=O)N2CCCCN2)C(C)C)C1.

What is the InChIKey of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is XPMSXUNLPFKQDY-ZGNSEAIYSA-N. The full InChI is InChI=1S/C51H66FN7O7/c1-10-44(61)57-24-20-38(29-57)49(63)56(8)46(32(2)3)48(62)55-42(50(64)59-23-12-11-22-54-59)26-35-15-13-16-36(25-35)37-18-19-43-40(27-37)41(28-51(6,7)30-66-34(5)60)47(58(43)31-52)39-17-14-21-53-45(39)33(4)65-9/h10,13-19,21,25,27,32-33,38,42,46,54H,1,11-12,20,22-24,26,28-31H2,2-9H3,(H,55,62)/t33-,38-,42-,46-/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 908.13 g/mol, XLogP of 6.81, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(fluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 170079016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).